DQI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C14 | sing | 1.39Å | 1.36Å | |
| N2 | C14 | doub | 1.33Å | 1.33Å | Aromatic |
| N2 | C15 | sing | 1.33Å | 1.35Å | Aromatic |
| C14 | C13 | sing | 1.40Å | 1.44Å | Aromatic |
| N3 | C15 | sing | 1.39Å | 1.34Å | |
| C15 | N4 | doub | 1.32Å | 1.35Å | Aromatic |
| C12 | O4 | sing | 1.43Å | 1.44Å | |
| C12 | C11 | sing | 1.53Å | 1.51Å | |
| C13 | O4 | sing | 1.36Å | 1.37Å | |
| C13 | C16 | doub | 1.40Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.53Å | 1.51Å | |
| N4 | C16 | sing | 1.33Å | 1.34Å | Aromatic |
| O2 | C1 | doub | 1.21Å | 1.25Å | |
| C16 | C17 | sing | 1.48Å | 1.49Å | |
| C1 | O1 | sing | 1.34Å | 1.24Å | |
| C1 | C2 | sing | 1.51Å | 1.52Å | |
| C10 | O3 | sing | 1.43Å | 1.44Å | |
| O3 | C9 | sing | 1.36Å | 1.37Å | |
| C17 | C23 | doub | 1.39Å | 1.39Å | Aromatic |
| C17 | C18 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.53Å | 1.52Å | |
| C3 | C4 | sing | 1.51Å | 1.52Å | |
| C23 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C4 | doub | 1.39Å | 1.40Å | Aromatic |
| C9 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C22 | C21 | doub | 1.38Å | 1.38Å | Aromatic |
| C19 | C21 | sing | 1.39Å | 1.38Å | Aromatic |
| C19 | O5 | sing | 1.36Å | 1.37Å | |
| C8 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| O5 | C20 | sing | 1.43Å | 1.42Å | |
| C7 | C6 | sing | 1.38Å | 1.37Å | Aromatic |
| C3 | H1 | sing | 1.09Å | 1.10Å | |
| C3 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| N1 | H7 | sing | 0.97Å | 1.00Å | |
| N1 | H8 | sing | 0.97Å | 1.00Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| O1 | H11 | sing | 0.97Å | 0.95Å | |
| C8 | H12 | sing | 1.08Å | 1.08Å | |
| C7 | H13 | sing | 1.08Å | 1.08Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C20 | H19 | sing | 1.09Å | 1.10Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C20 | H21 | sing | 1.09Å | 1.10Å | |
| C21 | H22 | sing | 1.08Å | 1.08Å | |
| C22 | H23 | sing | 1.08Å | 1.08Å | |
| C23 | H24 | sing | 1.08Å | 1.08Å | |
| N3 | H25 | sing | 0.97Å | 1.00Å | |
| N3 | H26 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C14 | N2 | 117.5° | 120.5° |
| N1 | C14 | C13 | 121.2° | 120.4° |
| C14 | N1 | H7 | 109.5° | 120.0° |
| C14 | N1 | H8 | 109.5° | 120.0° |
| C14 | N2 | C15 | 117.2° | 120.9° |
| N2 | C14 | C13 | 121.2° | 119.1° |
| N2 | C15 | N3 | 117.7° | 119.0° |
| N2 | C15 | N4 | 125.0° | 121.9° |
| C14 | C13 | O4 | 120.9° | 120.9° |
| C14 | C13 | C16 | 117.4° | 118.3° |
| N3 | C15 | N4 | 117.3° | 119.1° |
| C15 | N3 | H25 | 109.5° | 120.0° |
| C15 | N3 | H26 | 109.5° | 120.0° |
| C15 | N4 | C16 | 118.7° | 120.9° |
| O4 | C12 | C11 | 107.3° | 109.5° |
| C12 | O4 | C13 | 118.0° | 117.0° |
| O4 | C12 | H16 | 110.0° | 109.4° |
| O4 | C12 | H17 | 110.0° | 109.5° |
| C12 | C11 | C10 | 112.4° | 109.5° |
| C12 | C11 | H14 | 108.7° | 109.4° |
| C12 | C11 | H15 | 108.7° | 109.5° |
| C11 | C12 | H16 | 110.0° | 109.4° |
| C11 | C12 | H17 | 110.0° | 109.5° |
| O4 | C13 | C16 | 121.7° | 120.9° |
| C13 | C16 | N4 | 120.4° | 119.0° |
| C13 | C16 | C17 | 125.3° | 120.5° |
| C11 | C10 | O3 | 106.4° | 109.5° |
| C11 | C10 | H9 | 110.2° | 109.5° |
| C11 | C10 | H10 | 110.2° | 109.5° |
| C10 | C11 | H14 | 108.8° | 109.4° |
| C10 | C11 | H15 | 108.7° | 109.5° |
| N4 | C16 | C17 | 114.2° | 120.5° |
| O2 | C1 | O1 | 123.3° | 120.0° |
| O2 | C1 | C2 | 118.8° | 120.0° |
| C16 | C17 | C23 | 124.5° | 120.1° |
| C16 | C17 | C18 | 117.0° | 120.1° |
| O1 | C1 | C2 | 117.8° | 120.0° |
| C1 | O1 | H11 | 109.5° | 117.0° |
| C1 | C2 | C3 | 112.9° | 109.5° |
| C1 | C2 | H3 | 108.6° | 109.5° |
| C1 | C2 | H4 | 108.6° | 109.5° |
| C10 | O3 | C9 | 117.7° | 117.0° |
| O3 | C10 | H9 | 110.2° | 109.5° |
| O3 | C10 | H10 | 110.2° | 109.5° |
| O3 | C9 | C4 | 115.1° | 120.1° |
| O3 | C9 | C8 | 123.9° | 120.1° |
| C23 | C17 | C18 | 118.5° | 119.8° |
| C17 | C23 | C22 | 120.5° | 120.0° |
| C17 | C23 | H24 | 119.7° | 120.0° |
| C17 | C18 | C19 | 120.7° | 119.8° |
| C17 | C18 | H18 | 119.7° | 120.1° |
| C2 | C3 | C4 | 114.5° | 109.5° |
| C2 | C3 | H1 | 108.2° | 109.5° |
| C2 | C3 | H2 | 108.2° | 109.5° |
| C3 | C2 | H3 | 108.6° | 109.5° |
| C3 | C2 | H4 | 108.6° | 109.4° |
| C3 | C4 | C9 | 120.5° | 120.0° |
| C3 | C4 | C5 | 122.4° | 120.0° |
| C4 | C3 | H1 | 108.2° | 109.4° |
| C4 | C3 | H2 | 108.2° | 109.5° |
| C23 | C22 | C21 | 120.7° | 120.2° |
| C23 | C22 | H23 | 119.6° | 119.9° |
| C22 | C23 | H24 | 119.8° | 119.9° |
| C18 | C19 | C21 | 120.4° | 120.0° |
| C18 | C19 | O5 | 114.9° | 120.0° |
| C19 | C18 | H18 | 119.6° | 120.0° |
| C4 | C9 | C8 | 121.1° | 119.9° |
| C9 | C4 | C5 | 117.1° | 120.0° |
| C9 | C8 | C7 | 120.0° | 120.0° |
| C9 | C8 | H12 | 120.0° | 120.0° |
| C4 | C5 | C6 | 122.1° | 120.0° |
| C4 | C5 | H5 | 119.0° | 120.0° |
| C22 | C21 | C19 | 119.2° | 120.2° |
| C22 | C21 | H22 | 120.4° | 119.9° |
| C21 | C22 | H23 | 119.6° | 119.9° |
| C21 | C19 | O5 | 124.8° | 120.0° |
| C19 | C21 | H22 | 120.4° | 119.9° |
| C19 | O5 | C20 | 118.4° | 117.0° |
| C8 | C7 | C6 | 120.1° | 120.0° |
| C7 | C8 | H12 | 120.0° | 120.0° |
| C8 | C7 | H13 | 119.9° | 120.0° |
| C5 | C6 | C7 | 119.6° | 120.1° |
| C6 | C5 | H5 | 118.9° | 120.0° |
| C5 | C6 | H6 | 120.2° | 120.0° |
| O5 | C20 | H19 | 109.5° | 109.5° |
| O5 | C20 | H20 | 109.5° | 109.5° |
| O5 | C20 | H21 | 109.5° | 109.4° |
| C7 | C6 | H6 | 120.2° | 119.9° |
| C6 | C7 | H13 | 119.9° | 120.0° |
| H1 | C3 | H2 | 109.4° | 109.5° |
| H3 | C2 | H4 | 109.5° | 109.5° |
| H7 | N1 | H8 | 109.5° | 120.0° |
| H9 | C10 | H10 | 109.5° | 109.4° |
| H14 | C11 | H15 | 109.5° | 109.5° |
| H16 | C12 | H17 | 109.5° | 109.5° |
| H19 | C20 | H20 | 109.5° | 109.5° |
| H19 | C20 | H21 | 109.5° | 109.5° |
| H20 | C20 | H21 | 109.4° | 109.4° |
| H25 | N3 | H26 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C14 | N2 | C13 | 178.5° | 180.0° |
| N1 | C14 | N2 | C15 | 179.8° | 179.9° |
| N1 | C14 | C13 | O4 | 2.3° | 0.0° |
| N1 | C14 | C13 | C16 | 179.7° | 179.8° |
| C14 | N1 | H7 | H8 | 120.0° | 180.0° |
| C14 | N2 | C15 | N3 | 179.9° | 180.0° |
| C14 | N2 | C15 | N4 | 1.8° | 0.3° |
| N2 | C14 | C13 | O4 | 179.3° | 180.0° |
| N2 | C14 | C13 | C16 | 1.8° | 0.2° |
| N2 | C14 | N1 | H7 | 0.0° | 180.0° |
| N2 | C14 | N1 | H8 | 120.0° | 0.0° |
| C15 | N2 | C14 | C13 | 1.2° | 0.1° |
| N2 | C15 | N3 | N4 | 178.4° | 179.7° |
| N2 | C15 | N4 | C16 | 2.9° | 0.3° |
| N2 | C15 | N3 | H25 | 0.0° | 179.7° |
| N2 | C15 | N3 | H26 | 120.0° | 0.4° |
| C14 | C13 | O4 | C12 | 73.0° | 86.8° |
| C14 | C13 | O4 | C16 | 177.3° | 179.8° |
| C14 | C13 | C16 | N4 | 2.9° | 0.3° |
| C14 | C13 | C16 | C17 | 178.8° | 179.8° |
| C13 | C14 | N1 | H7 | 178.5° | 0.0° |
| C13 | C14 | N1 | H8 | 58.5° | 180.0° |
| N3 | C15 | N4 | C16 | 178.8° | 179.9° |
| C15 | N3 | H25 | H26 | 120.0° | 180.0° |
| C15 | N4 | C16 | C13 | 3.4° | 0.0° |
| C15 | N4 | C16 | C17 | 179.8° | 180.0° |
| N4 | C15 | N3 | H25 | 178.4° | 0.0° |
| N4 | C15 | N3 | H26 | 61.6° | 180.0° |
| O4 | C12 | C11 | H16 | 119.7° | 120.0° |
| O4 | C12 | C11 | H17 | 119.6° | 120.0° |
| C12 | O4 | C13 | C16 | 104.3° | 93.0° |
| O4 | C12 | C11 | C10 | 66.2° | 180.0° |
| O4 | C12 | C11 | H14 | 173.4° | 60.0° |
| O4 | C12 | C11 | H15 | 54.3° | 60.0° |
| O4 | C12 | H16 | H17 | 121.0° | 120.0° |
| C11 | C12 | O4 | C13 | 179.0° | 175.3° |
| C12 | C11 | C10 | H14 | 120.4° | 119.9° |
| C12 | C11 | C10 | H15 | 120.4° | 120.0° |
| C12 | C11 | C10 | O3 | 68.9° | 180.0° |
| C12 | C11 | C10 | H9 | 171.6° | 59.9° |
| C12 | C11 | C10 | H10 | 50.7° | 60.0° |
| C12 | C11 | H14 | H15 | 118.7° | 120.0° |
| C11 | C12 | H16 | H17 | 121.0° | 120.0° |
| O4 | C13 | C16 | N4 | 179.7° | 180.0° |
| O4 | C13 | C16 | C17 | 3.7° | 0.0° |
| C13 | O4 | C12 | H16 | 61.4° | 55.4° |
| C13 | O4 | C12 | H17 | 59.4° | 64.6° |
| C13 | C16 | N4 | C17 | 176.4° | 179.9° |
| C13 | C16 | C17 | C23 | 61.8° | 137.8° |
| C13 | C16 | C17 | C18 | 119.2° | 42.5° |
| C11 | C10 | O3 | H9 | 119.5° | 120.1° |
| C11 | C10 | O3 | H10 | 119.5° | 120.0° |
| C11 | C10 | O3 | C9 | 174.7° | 180.0° |
| C11 | C10 | H9 | H10 | 121.4° | 120.0° |
| C10 | C11 | H14 | H15 | 118.7° | 120.0° |
| C10 | C11 | C12 | H16 | 53.5° | 60.1° |
| C10 | C11 | C12 | H17 | 174.2° | 60.0° |
| N4 | C16 | C17 | C23 | 122.0° | 42.3° |
| N4 | C16 | C17 | C18 | 56.9° | 137.5° |
| O2 | C1 | O1 | C2 | 177.1° | 180.0° |
| O2 | C1 | C2 | C3 | 73.0° | 0.1° |
| O2 | C1 | C2 | H3 | 47.5° | 120.0° |
| O2 | C1 | C2 | H4 | 166.5° | 120.0° |
| O2 | C1 | O1 | H11 | 0.0° | 0.1° |
| C16 | C17 | C23 | C18 | 179.0° | 179.7° |
| C16 | C17 | C23 | C22 | 178.4° | 179.8° |
| C16 | C17 | C18 | C19 | 179.8° | 180.0° |
| C16 | C17 | C18 | H18 | 0.3° | 0.0° |
| C16 | C17 | C23 | H24 | 1.6° | 0.0° |
| O1 | C1 | C2 | C3 | 109.8° | 180.0° |
| O1 | C1 | C2 | H3 | 129.7° | 60.0° |
| O1 | C1 | C2 | H4 | 10.7° | 60.0° |
| C1 | C2 | C3 | H3 | 120.5° | 120.0° |
| C1 | C2 | C3 | H4 | 120.5° | 120.0° |
| C1 | C2 | C3 | C4 | 176.3° | 180.0° |
| C1 | C2 | C3 | H1 | 55.6° | 60.1° |
| C1 | C2 | C3 | H2 | 62.9° | 60.0° |
| C1 | C2 | H3 | H4 | 118.4° | 120.0° |
| C2 | C1 | O1 | H11 | 177.1° | 179.9° |
| C10 | O3 | C9 | C4 | 177.3° | 180.0° |
| C10 | O3 | C9 | C8 | 2.4° | 0.0° |
| O3 | C10 | H9 | H10 | 121.4° | 120.0° |
| O3 | C10 | C11 | H14 | 51.6° | 60.1° |
| O3 | C10 | C11 | H15 | 170.7° | 60.0° |
| O3 | C9 | C4 | C3 | 0.2° | 0.0° |
| O3 | C9 | C4 | C8 | 179.7° | 179.9° |
| O3 | C9 | C4 | C5 | 179.0° | 179.7° |
| O3 | C9 | C8 | C7 | 179.2° | 180.0° |
| C9 | O3 | C10 | H9 | 65.8° | 60.0° |
| C9 | O3 | C10 | H10 | 55.2° | 60.0° |
| O3 | C9 | C8 | H12 | 0.9° | 0.1° |
| C17 | C23 | C22 | H24 | 180.0° | 179.8° |
| C23 | C17 | C18 | C19 | 0.7° | 0.2° |
| C17 | C23 | C22 | C21 | 0.8° | 0.5° |
| C23 | C17 | C18 | H18 | 179.3° | 179.8° |
| C17 | C23 | C22 | H23 | 179.2° | 179.7° |
| C18 | C17 | C23 | C22 | 0.5° | 0.5° |
| C17 | C18 | C19 | H18 | 180.0° | 180.0° |
| C17 | C18 | C19 | C21 | 1.8° | 0.0° |
| C17 | C18 | C19 | O5 | 178.8° | 180.0° |
| C18 | C17 | C23 | H24 | 179.5° | 179.7° |
| C2 | C3 | C4 | H1 | 120.7° | 120.0° |
| C2 | C3 | C4 | H2 | 120.8° | 120.1° |
| C2 | C3 | C4 | C9 | 155.0° | 84.7° |
| C2 | C3 | C4 | C5 | 25.8° | 95.0° |
| C2 | C3 | H1 | H2 | 117.7° | 120.1° |
| C3 | C2 | H3 | H4 | 118.5° | 119.9° |
| C3 | C4 | C9 | C5 | 179.2° | 179.7° |
| C3 | C4 | C9 | C8 | 179.9° | 179.9° |
| C3 | C4 | C5 | C6 | 179.6° | 180.0° |
| C4 | C3 | H1 | H2 | 117.7° | 119.9° |
| C4 | C3 | C2 | H3 | 63.2° | 60.0° |
| C4 | C3 | C2 | H4 | 55.8° | 60.0° |
| C3 | C4 | C5 | H5 | 0.4° | 0.1° |
| C23 | C22 | C21 | H23 | 180.0° | 179.8° |
| C23 | C22 | C21 | C19 | 0.3° | 0.3° |
| C23 | C22 | C21 | H22 | 179.7° | 179.8° |
| C18 | C19 | C21 | C22 | 1.5° | 0.0° |
| C18 | C19 | C21 | O5 | 179.4° | 180.0° |
| C18 | C19 | O5 | C20 | 165.2° | 180.0° |
| C18 | C19 | C21 | H22 | 178.5° | 180.0° |
| C4 | C9 | C8 | C7 | 0.5° | 0.0° |
| C9 | C4 | C5 | C6 | 0.4° | 0.3° |
| C9 | C4 | C3 | H1 | 84.3° | 35.3° |
| C9 | C4 | C3 | H2 | 34.2° | 155.2° |
| C9 | C4 | C5 | H5 | 179.6° | 179.8° |
| C4 | C9 | C8 | H12 | 179.5° | 180.0° |
| C8 | C9 | C4 | C5 | 0.7° | 0.3° |
| C9 | C8 | C7 | H12 | 180.0° | 180.0° |
| C9 | C8 | C7 | C6 | 0.1° | 0.3° |
| C9 | C8 | C7 | H13 | 179.9° | 180.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 0.2° | 0.1° |
| C5 | C4 | C3 | H1 | 94.9° | 145.0° |
| C5 | C4 | C3 | H2 | 146.6° | 25.1° |
| C4 | C5 | C6 | H6 | 179.8° | 179.9° |
| C22 | C21 | C19 | H22 | 180.0° | 180.0° |
| C22 | C21 | C19 | O5 | 179.1° | 180.0° |
| C21 | C22 | C23 | H24 | 179.2° | 179.7° |
| C21 | C19 | O5 | C20 | 15.3° | 0.0° |
| C21 | C19 | C18 | H18 | 178.3° | 180.0° |
| C19 | C21 | C22 | H23 | 179.7° | 179.9° |
| O5 | C19 | C18 | H18 | 1.2° | 0.0° |
| C19 | O5 | C20 | H19 | 180.0° | 180.0° |
| C19 | O5 | C20 | H20 | 60.0° | 60.0° |
| C19 | O5 | C20 | H21 | 60.0° | 60.0° |
| O5 | C19 | C21 | H22 | 0.9° | 0.0° |
| C8 | C7 | C6 | C5 | 0.4° | 0.2° |
| C8 | C7 | C6 | H13 | 180.0° | 179.8° |
| C8 | C7 | C6 | H6 | 179.6° | 179.8° |
| C5 | C6 | C7 | H6 | 180.0° | 180.0° |
| C5 | C6 | C7 | H13 | 179.6° | 180.0° |
| O5 | C20 | H19 | H20 | 120.0° | 120.0° |
| O5 | C20 | H19 | H21 | 120.0° | 120.0° |
| O5 | C20 | H20 | H21 | 120.0° | 119.9° |
| C7 | C6 | C5 | H5 | 179.9° | 180.0° |
| C6 | C7 | C8 | H12 | 180.0° | 179.8° |
| H1 | C3 | C2 | H3 | 176.1° | 60.0° |
| H1 | C3 | C2 | H4 | 64.9° | 179.9° |
| H2 | C3 | C2 | H3 | 57.6° | 180.0° |
| H2 | C3 | C2 | H4 | 176.6° | 60.0° |
| H5 | C5 | C6 | H6 | 0.1° | 0.0° |
| H6 | C6 | C7 | H13 | 0.4° | 0.0° |
| H9 | C10 | C11 | H14 | 67.9° | 60.0° |
| H9 | C10 | C11 | H15 | 51.2° | 180.0° |
| H10 | C10 | C11 | H14 | 171.1° | 180.0° |
| H10 | C10 | C11 | H15 | 69.8° | 60.0° |
| H12 | C8 | C7 | H13 | 0.0° | 0.0° |
| H14 | C11 | C12 | H16 | 67.0° | 180.0° |
| H14 | C11 | C12 | H17 | 53.7° | 60.0° |
| H15 | C11 | C12 | H16 | 173.9° | 60.0° |
| H15 | C11 | C12 | H17 | 65.4° | 180.0° |
| H19 | C20 | H20 | H21 | 120.0° | 120.0° |
| H22 | C21 | C22 | H23 | 0.3° | 0.1° |
| H23 | C22 | C23 | H24 | 0.7° | 0.1° |
